Molecule card · MolClass #151241
[O-][N+](=O)c1c(C=CN(C)C)n(c2ccc(OC)cc2)c2c(CN(C)C)c(O)ccc21
[O-][N+](=O)c1c(C=CN(C)C)n(c2ccc(OC)cc2)c2c(CN(C)C)c(O)ccc21: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 151241
- InChIKey
- RKAJCIAQWYAAJJ-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C=1C=2C=CC(O)=C(C2N(C3=CC=C(OC)C=C3)C1C=CN(C)C)CN(C)C
- Standard InChI
- InChI=1S/C22H26N4O4/c1-23(2)13-12-19-22(26(28)29)17-10-11-20(27)18(14-24(3)4)21(17)25(19)15-6-8-16(30-5)9-7-15/h6-13,27H,14H2,1-5H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2ccc3ccccc32
Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 7
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 84.01 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 410.467 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 4.328
- CDK 2.12 · 2026-10-29
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 97.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 82.6%
- Applicability domain
- In domain
- Scaffold similarity
- 75.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 89.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.5%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.5%
- Applicability domain
- In domain
- Scaffold similarity
- 75.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 63.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 69.9%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 94.2%
- Applicability domain
- In domain
- Scaffold similarity
- 69.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 75.4%
- Applicability domain
- In domain
- Scaffold similarity
- 52.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 68.2%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 60.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 52.2%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 89.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.